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PrAl

Alexandria ALEX

Alex-ID: agm003263259 · Space group: Cmcm (#63)

Basic Information

Formula
PrAl
Alex-ID
agm003263259
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
207.11
ų
Cell a
6.0512
Å
Cell b
6.0512
Å
Cell c
5.7629
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrAl
Pr
4.00 · 50.0%
Al
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3824
eV/atom
Corrected total energy
-37.1772
eV
Raw total energy
-37.1772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0204
eV
DOS at Fermi level
5.1808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_63_spg63

Decomposition

PrAl

Computed at

2021-12-03 06:51:20.172888

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003263259).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003263259
data_agm003263259
_cell_length_a     6.05123
_cell_length_b     6.05123
_cell_length_c     5.76288
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.05037
_cell_volume       207.10918
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pr1 Pr 0.97901 0.34009 0.25000 1.00000
  Pr2 Pr 0.34009 0.97901 0.25000 1.00000
  Pr3 Pr 0.65991 0.02099 0.75000 1.00000
  Pr4 Pr 0.02099 0.65991 0.75000 1.00000
  Al1 Al 0.80375 0.80375 0.25000 1.00000
  Al2 Al 0.19625 0.19625 0.75000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.50000 0.50000 0.50000 1.00000
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